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MassBank Record: PB001521

Boldine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB001521
RECORD_TITLE: Boldine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 841
COMMENT: CONFIDENCE confident structure

CH$NAME: Boldine
CH$NAME: 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-
CH$COMPOUND_CLASS: Natural Product; Aporphine Alkaloids
CH$FORMULA: C19H21NO4
CH$EXACT_MASS: 327.14706
CH$SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
CH$IUPAC: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
CH$LINK: INCHIKEY LZJRNLRASBVRRX-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:10154
CH$LINK: COMPTOX DTXSID40883394

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014r-0090000000-4ec0cbd1c39d3f4d6bc8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  44.000 887.724 87
  45.000 191.445 18
  58.000 10.782 0
  165.000 20.651 1
  166.000 12.320 0
  177.000 180.232 17
  178.000 17.785 0
  191.000 27.165 1
  194.000 55.135 4
  195.000 12.628 0
  205.000 1285.437 127
  206.000 42.786 3
  207.000 17.175 0
  209.000 62.101 5
  210.000 13.648 0
  211.000 12.665 0
  219.000 30.158 2
  222.000 279.483 26
  223.000 44.046 3
  225.000 144.410 13
  226.000 37.359 2
  233.000 1238.905 122
  234.000 148.492 13
  235.000 20.298 1
  236.000 18.240 0
  237.000 6199.653 618
  238.000 34.967 2
  239.000 61.117 5
  240.000 15.619 0
  247.000 16.985 0
  250.000 239.228 22
  251.000 105.316 9
  252.000 13.898 0
  253.000 213.759 20
  254.000 185.958 17
  255.000 30.912 2
  264.000 32.380 2
  265.000 10000.000 999
  266.000 789.576 77
  267.000 291.319 28
  268.000 35.221 2
  269.000 30.638 2
  270.000 25.829 1
  282.000 1300.806 129
  283.000 38.489 2
  297.000 2063.547 205
  298.000 65.248 5
  328.000 76.960 6
//

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